1-butyl-4-[3-(diazomethylidene)-1-(2-undec-3-enylphenyl)non-1-enyl]benzene;methylbenzene;nickel(2+)

C51H66N2Ni — CID 87959700

IUPAC1-butyl-4-[3-(diazomethylidene)-1-(2-undec-3-enylphenyl)non-1-enyl]benzene;methylbenzene;nickel(2+)
SMILESCCCCCCCC=CCCc1ccccc1C(=CC(=C=[N+]=[N-])CCCCCC)c1ccc(CCCC)cc1.Cc1cc[c-]cc1.Cc1cc[c-]cc1.[Ni+2]
InChIInChI=1S/C37H52N2.2C7H7.Ni/c1-4-7-10-12-13-14-15-16-18-23-34-24-19-20-25-36(34)37(30-33(31-39-38)22-17-11-8-5-2)35-28-26-32(27-29-35)21-9-6-3;2*1-7-5-3-2-4-6-7;/h15-16,19-20,24-30H,4-14,17-18,21-23H2,1-3H3;2*3-6H,1H3;/q;2*-1;+2
InChIKeyPHNSSJUIYYCZGX-UHFFFAOYSA-N
MW765.80 g/mol
LogP14.69
Rot. Bonds20

About 1-butyl-4-[3-(diazomethylidene)-1-(2-undec-3-enylphenyl)non-1-enyl]benzene;methylbenzene;nickel(2+)

1-butyl-4-[3-(diazomethylidene)-1-(2-undec-3-enylphenyl)non-1-enyl]benzene;methylbenzene;nickel(2+) (PubChem CID 87959700) has the molecular formula C51H66N2Ni and a molecular weight of 765.80 g/mol. Its IUPAC name is 1-butyl-4-[3-(diazomethylidene)-1-(2-undec-3-enylphenyl)non-1-enyl]benzene;methylbenzene;nickel(2+).

Molecular Properties

Compound Name1-butyl-4-[3-(diazomethylidene)-1-(2-undec-3-enylphenyl)non-1-enyl]benzene;methylbenzene;nickel(2+)
PubChem CID87959700
Molecular FormulaC51H66N2Ni
Molecular Weight765.80 g/mol
Exact Mass764.46
IUPAC Name1-butyl-4-[3-(diazomethylidene)-1-(2-undec-3-enylphenyl)non-1-enyl]benzene;methylbenzene;nickel(2+)
SMILESCCCCCCCC=CCCc1ccccc1C(=CC(=C=[N+]=[N-])CCCCCC)c1ccc(CCCC)cc1.Cc1cc[c-]cc1.Cc1cc[c-]cc1.[Ni+2]
InChIInChI=1S/C37H52N2.2C7H7.Ni/c1-4-7-10-12-13-14-15-16-18-23-34-24-19-20-25-36(34)37(30-33(31-39-38)22-17-11-8-5-2)35-28-26-32(27-29-35)21-9-6-3;2*1-7-5-3-2-4-6-7;/h15-16,19-20,24-30H,4-14,17-18,21-23H2,1-3H3;2*3-6H,1H3;/q;2*-1;+2
InChIKeyPHNSSJUIYYCZGX-UHFFFAOYSA-N
XLogP14.69
TPSA36.40 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds20
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.80
LogP ≤ 514.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-butyl-4-[3-(diazomethylidene)-1-(2-pentadec-3-enylphenyl)heptacos-1-enyl]benzene;nickel(2+);bis(octane)
CID 87960133
1-[3-(diazomethylidene)-1-(2-henicos-4-enylphenyl)oct-1-enyl]-2-tricos-4-enylbenzene
CID 173203247
1-[3-(diazomethylidene)-1-(4-methylphenyl)hept-1-enyl]-2-pentadec-3-ynylbenzene
CID 87959930
butane;1-[3-(diazomethylidene)-1-(4-methylphenyl)hept-1-enyl]-2-pentadec-3-ynylbenzene;palladium(2+)
CID 87959929
1-butyl-3-[4-diazo-1-(2-hexacos-4-enylphenyl)-3-methylbuta-1,3-dienyl]benzene;ethane;nickel(2+)
CID 87960022
1-[2-(1-diazohex-1-en-2-yl)-1-(4-hexylphenyl)dec-1-enyl]-2-undec-4-enylbenzene
CID 87960106
1-[2-(1-diazohex-1-en-2-yl)-1-(3-pentylphenyl)oct-1-enyl]-2-tricos-3-enylbenzene;bis(heptacosane);nickel(2+)
CID 87959899
1,3-dibutyl-5-[3-(diazomethylidene)-1-[3,5-di(icosyl)phenyl]undec-1-enyl]benzene;nickel(2+);bis(undecane)
CID 87959693
1-butyl-4-[2-butyl-3-(diazomethylidene)-1-(2-tetracos-4-ynylphenyl)hept-1-enyl]benzene;carbanide;nickel(2+)
CID 87959255
1-butyl-4-[2-butyl-3-(diazomethylidene)-1-(2-tetracos-4-ynylphenyl)hept-1-enyl]benzene
CID 87959256
[2-(4-butylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;methylbenzene;nickel(2+)
CID 87818447
[3-[2-(2-diazoethenyl)-1-(2-hexacos-3-enylphenyl)hex-1-enyl]phenyl]methyl-trimethylsilane;ethylbenzene;palladium(2+)
CID 87959414

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-[3-(diazomethylidene)-1-(2-undec-3-enylphenyl)non-1-enyl]benzene;methylbenzene;nickel(2+)?
The IUPAC name of 1-butyl-4-[3-(diazomethylidene)-1-(2-undec-3-enylphenyl)non-1-enyl]benzene;methylbenzene;nickel(2+) (CID 87959700) is 1-butyl-4-[3-(diazomethylidene)-1-(2-undec-3-enylphenyl)non-1-enyl]benzene;methylbenzene;nickel(2+).
What is the SMILES notation for 1-butyl-4-[3-(diazomethylidene)-1-(2-undec-3-enylphenyl)non-1-enyl]benzene;methylbenzene;nickel(2+)?
The canonical SMILES for 1-butyl-4-[3-(diazomethylidene)-1-(2-undec-3-enylphenyl)non-1-enyl]benzene;methylbenzene;nickel(2+) is CCCCCCCC=CCCc1ccccc1C(=CC(=C=[N+]=[N-])CCCCCC)c1ccc(CCCC)cc1.Cc1cc[c-]cc1.Cc1cc[c-]cc1.[Ni+2].
What is the InChIKey of 1-butyl-4-[3-(diazomethylidene)-1-(2-undec-3-enylphenyl)non-1-enyl]benzene;methylbenzene;nickel(2+)?
The InChIKey is PHNSSJUIYYCZGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H52N2.2C7H7.Ni/c1-4-7-10-12-13-14-15-16-18-23-34-24-19-20-25-36(34)37(30-33(31-39-38)22-17-11-8-5-2)35-28-26-32(27-29-35)21-9-6-3;2*1-7-5-3-2-4-6-7;/h15-16,19-20,24-30H,4-14,17-18,21-23H2,1-3H3;2*3-6H,1H3;/q;2*-1;+2.
What are the key properties of 1-butyl-4-[3-(diazomethylidene)-1-(2-undec-3-enylphenyl)non-1-enyl]benzene;methylbenzene;nickel(2+)?
1-butyl-4-[3-(diazomethylidene)-1-(2-undec-3-enylphenyl)non-1-enyl]benzene;methylbenzene;nickel(2+) has a molecular weight of 765.80 g/mol, XLogP of 14.69, 20 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-[3-(diazomethylidene)-1-(2-undec-3-enylphenyl)non-1-enyl]benzene;methylbenzene;nickel(2+) is sourced from PubChem (CID 87959700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).